(6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C24H20F3N3O6S — CID 67720308

About (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67720308) has the molecular formula C24H20F3N3O6S and a molecular weight of 535.50 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67720308
• Molecular Formula: C24H20F3N3O6S
• Molecular Weight: 535.50 g/mol
• Exact Mass: 535.10
• IUPAC Name: (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(c4ccc5ccccc5c4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H19N3O4S.C2HF3O2/c23-17-20(27)25-18(22(28)29)15(11-30-21(17)25)9-14-7-8-24(19(14)26)16-6-5-12-3-1-2-4-13(12)10-16;3-2(4,5)1(6)7/h1-6,9-10,17,21H,7-8,11,23H2,(H,28,29);(H,6,7)/b14-9+;/t17-,21-;/m1./s1
• InChIKey: AMOXZFDXJPMDKE-POARNCAISA-N
• XLogP: 2.72
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67720308) is (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(c4ccc5ccccc5c4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AMOXZFDXJPMDKE-POARNCAISA-N. The full InChI is InChI=1S/C22H19N3O4S.C2HF3O2/c23-17-20(27)25-18(22(28)29)15(11-30-21(17)25)9-14-7-8-24(19(14)26)16-6-5-12-3-1-2-4-13(12)10-16;3-2(4,5)1(6)7/h1-6,9-10,17,21H,7-8,11,23H2,(H,28,29);(H,6,7)/b14-9+;/t17-,21-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 535.50 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67720308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).